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Showing structure for CHEM003182: Dibenzo(a,h)pyrene
9108 -OEChem-10201908443D 38 43 0 0 0 0 0 0 0999 V2000 0.6976 -0.1582 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 0.1581 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 0.8595 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 -0.8596 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0918 -1.5105 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 1.5105 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 0.5018 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0859 -0.5018 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 -0.8676 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4444 0.8676 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 2.1934 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2354 -2.1933 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 -1.8476 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4484 1.8476 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 -2.5126 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 2.5126 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1536 1.4367 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1535 -1.4366 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 -1.2552 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7961 1.2551 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4935 1.0395 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4936 -1.0395 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8151 -0.3082 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8150 0.3082 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 3.0294 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9299 -3.0294 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7351 -2.8999 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7351 2.8999 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4074 -3.5629 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 3.5630 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 2.5070 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -2.5069 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0691 -2.3091 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0690 2.3090 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2806 1.7878 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2806 -1.7878 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8539 -0.6235 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8539 0.6236 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 5 15 1 0 0 0 0 6 14 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 2 0 0 0 0 8 10 1 0 0 0 0 8 18 2 0 0 0 0 9 13 1 0 0 0 0 9 19 2 0 0 0 0 10 14 1 0 0 0 0 10 20 2 0 0 0 0 11 16 2 0 0 0 0 11 25 1 0 0 0 0 12 15 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 24 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9108 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 6 1 2 3 6 11 16 rings 6 1 2 4 5 12 15 rings 6 1 3 5 7 9 13 rings 6 2 4 6 8 10 14 rings 6 7 9 17 19 21 23 rings 6 8 10 18 20 22 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000239400000001 > <PUBCHEM_MMFF94_ENERGY> 93.5836 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.622 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18336818793502520152 10411042 1 17689999354891288675 10906281 52 18338537286134764459 10967382 1 18410573989467556418 1100329 8 18338799051501207610 11112241 14 16484136297093136048 11578080 2 16807558471210561551 11646440 116 18201446899645457481 11963148 33 18409161142844453059 12011746 2 18410855464423129270 12107183 9 17618221710962590450 12166972 35 17821732723951977604 12236239 1 18410856555344822277 12403259 415 18411689989496433041 12516196 113 18273493485360659745 12788726 201 17988938759617375960 12838862 33 18338779178709063220 13140716 1 18122626329516966185 13402501 40 18410855464423129104 13862211 1 18410570690948776682 14787075 74 18410009944281624427 14790565 3 18410860957707886897 15099037 51 18410293635503690391 15131766 46 16155694573537809276 15196674 1 18410573976561516549 15927050 60 17622724636671076164 1601671 61 18411699885058306785 17492 89 18193553364115801370 1813 80 17312822675871582676 18681886 176 18341044211327199488 19591789 44 18410854352037168426 200 152 18202562878293857761 20028762 73 18130502028666224903 20642791 178 18188505652282363733 21236236 1 18412545380010717681 21267235 1 18410864247747501846 21279426 13 18338516318099079631 21421861 104 17897723154590926667 21792934 111 18339064995923811568 23402539 116 18343014510441940519 23559900 14 18341325690583507904 3004659 81 18261112968079850444 3178227 256 18336278915828121547 335352 9 18410855477308031420 338550 245 18334860566570137636 34797466 226 16630249198875112480 34934 24 18410852200744070682 350125 39 18410575088984920181 3545911 37 18410293609686374773 3680242 22 18263079933651318746 4073 2 18041003980855730330 4214541 1 18410855447285724261 474229 33 18411418405839597255 5104073 3 18410575063188243376 5486654 2 18411422821313696140 59755656 215 18411142403215919358 6138700 20 18409731725222777786 9709674 26 18412270514904370598 > <PUBCHEM_SHAPE_MULTIPOLES> 493.91 12.09 2.57 0.62 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1170.748 > <PUBCHEM_SHAPE_VOLUME> 222.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM003182: Dibenzo(a,h)pyrene
